(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid

C22H24ClF4NO4 — CID 148722055

About (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 148722055) has the molecular formula C22H24ClF4NO4 and a molecular weight of 477.88 g/mol. Its IUPAC name is (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 148722055
• Molecular Formula: C22H24ClF4NO4
• Molecular Weight: 477.88 g/mol
• Exact Mass: 477.13
• IUPAC Name: (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C22H24ClF4NO4/c23-14-7-9-17(24)13(10-14)6-8-15-19(21(31)32)28(20(15)30)18(29)11-16(22(25,26)27)12-4-2-1-3-5-12/h7,9-10,12,15-16,19H,1-6,8,11H2,(H,31,32)/t15-,16+,19+/m1/s1
• InChIKey: NZGUZPKPIHCSLS-GJYPPUQNSA-N
• XLogP: 5.00
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.88
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid (CID 148722055) is (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.

What is the InChIKey of (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is NZGUZPKPIHCSLS-GJYPPUQNSA-N. The full InChI is InChI=1S/C22H24ClF4NO4/c23-14-7-9-17(24)13(10-14)6-8-15-19(21(31)32)28(20(15)30)18(29)11-16(22(25,26)27)12-4-2-1-3-5-12/h7,9-10,12,15-16,19H,1-6,8,11H2,(H,31,32)/t15-,16+,19+/m1/s1.

What are the key properties of (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 477.88 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 148722055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).